PC-Compounds ::= {
{
id {
id cid 70696840
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145
},
element {
p,
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
24,
27,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
57,
58,
58,
58,
59,
59,
60,
61,
61,
62,
62,
63,
63,
64,
64,
64,
65,
65,
66,
66,
67,
68,
68,
69,
69,
70,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
83,
87,
88,
90,
91
},
aid2 {
8,
12,
21,
23,
10,
22,
25,
70,
9,
17,
24,
26,
27,
28,
29,
83,
54,
57,
55,
56,
60,
61,
50,
51,
58,
64,
67,
62,
52,
116,
53,
117,
63,
70,
59,
120,
69,
65,
124,
66,
125,
68,
83,
127,
128,
131,
144,
145,
57,
71,
73,
56,
72,
74,
60,
75,
76,
67,
80,
81,
73,
77,
74,
78,
76,
79,
71,
87,
72,
88,
75,
90,
81,
82,
80,
91,
84,
87,
85,
88,
86,
90,
84,
135,
136,
85,
137,
138,
86,
140,
141,
89,
91,
89,
142,
143,
53,
56,
92,
52,
57,
93,
54,
94,
55,
95,
62,
96,
63,
97,
98,
99,
59,
60,
100,
61,
101,
102,
68,
103,
104,
105,
106,
107,
65,
69,
108,
66,
109,
67,
110,
111,
112,
113,
114,
115,
118,
119,
77,
78,
121,
122,
79,
123,
84,
85,
86,
82,
126,
89,
129,
130,
132,
133,
134,
139
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 50,
above 8,
top 56,
bottom 53,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 9,
top 57,
bottom 52,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 13,
top 51,
bottom 54,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 14,
top 55,
bottom 50,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 5,
top 52,
bottom 62,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 6,
top 53,
bottom 63,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 6,
top 31,
bottom 50,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 5,
top 30,
bottom 51,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 10,
top 60,
bottom 59,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 16,
top 61,
bottom 58,
below 101,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 7,
top 32,
bottom 58,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 59,
bottom 68,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 11,
top 65,
bottom 69,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 18,
top 66,
bottom 64,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 19,
top 67,
bottom 65,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 11,
top 33,
bottom 66,
below 111,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145
},
conformers {
{
x {
{ 146459, 10, -4 },
{ 205663, 10, -4 },
{ 90748, 10, -4 },
{ 23802, 10, -3 },
{ 121112, 10, -4 },
{ 179776, 10, -4 },
{ 232654, 10, -4 },
{ 154559, 10, -4 },
{ 95733, 10, -4 },
{ 215663, 10, -4 },
{ 60834, 10, -4 },
{ 138358, 10, -4 },
{ 108551, 10, -4 },
{ 159045, 10, -4 },
{ 190678, 10, -4 },
{ 20678, 10, -3 },
{ 85763, 10, -4 },
{ 84646, 10, -4 },
{ 68503, 10, -4 },
{ 231002, 10, -4 },
{ 152323, 10, -4 },
{ 205646, 10, -4 },
{ 140595, 10, -4 },
{ 82079, 10, -4 },
{ 20568, 10, -3 },
{ 99416, 10, -4 },
{ 2461, 10, -2 },
{ 232128, 10, -4 },
{ 243912, 10, -4 },
{ 10849, 10, -3 },
{ 173419, 10, -4 },
{ 237296, 10, -4 },
{ 49644, 10, -4 },
{ 10849, 10, -3 },
{ 170073, 10, -4 },
{ 243842, 10, -4 },
{ 90367, 10, -4 },
{ 191551, 10, -4 },
{ 253057, 10, -4 },
{ 33637, 10, -4 },
{ 5348, 10, -3 },
{ 81707, 10, -4 },
{ 196904, 10, -4 },
{ 26707, 10, -3 },
{ 90367, 10, -4 },
{ 185314, 10, -4 },
{ 265259, 10, -4 },
{ 39467, 10, -4 },
{ 23644, 10, -4 },
{ 163687, 10, -4 },
{ 105733, 10, -4 },
{ 111624, 10, -4 },
{ 16575, 10, -3 },
{ 12113, 10, -3 },
{ 175693, 10, -4 },
{ 172356, 10, -4 },
{ 111596, 10, -4 },
{ 220648, 10, -4 },
{ 216565, 10, -4 },
{ 230591, 10, -4 },
{ 223985, 10, -4 },
{ 12923, 10, -3 },
{ 180678, 10, -4 },
{ 70778, 10, -4 },
{ 74861, 10, -4 },
{ 67441, 10, -4 },
{ 58772, 10, -4 },
{ 222922, 10, -4 },
{ 75763, 10, -4 },
{ 195663, 10, -4 },
{ 99028, 10, -4 },
{ 182041, 10, -4 },
{ 114326, 10, -4 },
{ 166037, 10, -4 },
{ 247179, 10, -4 },
{ 235237, 10, -4 },
{ 99028, 10, -4 },
{ 179962, 10, -4 },
{ 251247, 10, -4 },
{ 47602, 10, -4 },
{ 4103, 10, -3 },
{ 37657, 10, -4 },
{ 22994, 10, -3 },
{ 90367, 10, -4 },
{ 187393, 10, -4 },
{ 261192, 10, -4 },
{ 81707, 10, -4 },
{ 198983, 10, -4 },
{ 3359, 10, -3 },
{ 263002, 10, -4 },
{ 49413, 10, -4 },
{ 158862, 10, -4 },
{ 102908, 10, -4 },
{ 116016, 10, -4 },
{ 159764, 10, -4 },
{ 126649, 10, -4 },
{ 181885, 10, -4 },
{ 178148, 10, -4 },
{ 115973, 10, -4 },
{ 224034, 10, -4 },
{ 21495, 10, -3 },
{ 22838, 10, -3 },
{ 229179, 10, -4 },
{ 132706, 10, -4 },
{ 124778, 10, -4 },
{ 174848, 10, -4 },
{ 181744, 10, -4 },
{ 67392, 10, -4 },
{ 78754, 10, -4 },
{ 73233, 10, -4 },
{ 58458, 10, -4 },
{ 216965, 10, -4 },
{ 220195, 10, -4 },
{ 69933, 10, -4 },
{ 76829, 10, -4 },
{ 112707, 10, -4 },
{ 160951, 10, -4 },
{ 189833, 10, -4 },
{ 196729, 10, -4 },
{ 204854, 10, -4 },
{ 120526, 10, -4 },
{ 159973, 10, -4 },
{ 229573, 10, -4 },
{ 86572, 10, -4 },
{ 74172, 10, -4 },
{ 40382, 10, -4 },
{ 149791, 10, -4 },
{ 200271, 10, -4 },
{ 223983, 10, -4 },
{ 227212, 10, -4 },
{ 76715, 10, -4 },
{ 76338, 10, -4 },
{ 204879, 10, -4 },
{ 266646, 10, -4 },
{ 84998, 10, -4 },
{ 95737, 10, -4 },
{ 189921, 10, -4 },
{ 179417, 10, -4 },
{ 53057, 10, -4 },
{ 271425, 10, -4 },
{ 261615, 10, -4 },
{ 21122, 10, -4 },
{ 2, 10, 0 },
{ 245441, 10, -4 },
{ 225963, 10, -4 }
},
y {
{ 19166, 10, -4 },
{ -7274, 10, -4 },
{ 15234, 10, -4 },
{ -63463, 10, -4 },
{ 1521, 10, -4 },
{ 19227, 10, -4 },
{ -26807, 10, -4 },
{ 25029, 10, -4 },
{ 6565, 10, -4 },
{ -7291, 10, -4 },
{ 33652, 10, -4 },
{ 13302, 10, -4 },
{ 24144, 10, -4 },
{ 3741, 10, -4 },
{ 1413, 10, -4 },
{ -2715, 10, -3 },
{ 23903, 10, -4 },
{ 4378, 10, -3 },
{ 58365, 10, -4 },
{ -47628, 10, -4 },
{ 11065, 10, -4 },
{ -17274, 10, -4 },
{ 27266, 10, -4 },
{ 10249, 10, -4 },
{ 2726, 10, -4 },
{ 20219, 10, -4 },
{ -69355, 10, -4 },
{ -71543, 10, -4 },
{ -55383, 10, -4 },
{ -11058, 10, -4 },
{ 35875, 10, -4 },
{ -9602, 10, -4 },
{ 4752, 10, -3 },
{ -27152, 10, -4 },
{ 51618, 10, -4 },
{ 5101, 10, -4 },
{ -9105, 10, -4 },
{ 37733, 10, -4 },
{ -18757, 10, -4 },
{ 49202, 10, -4 },
{ 65339, 10, -4 },
{ -24105, 10, -4 },
{ 54205, 10, -4 },
{ -8577, 10, -4 },
{ -39105, 10, -4 },
{ 67077, 10, -4 },
{ 8649, 10, -4 },
{ 7552, 10, -3 },
{ 68475, 10, -4 },
{ 20946, 10, -4 },
{ 6548, 10, -4 },
{ 14628, 10, -4 },
{ 11161, 10, -4 },
{ 11521, 10, -4 },
{ 10099, 10, -4 },
{ 25931, 10, -4 },
{ -1553, 10, -4 },
{ -1596, 10, -3 },
{ -25088, 10, -4 },
{ -17022, 10, -4 },
{ -31792, 10, -4 },
{ 17385, 10, -4 },
{ 143, 10, -3 },
{ 32589, 10, -4 },
{ 41718, 10, -4 },
{ 48422, 10, -4 },
{ 43437, 10, -4 },
{ -41736, 10, -4 },
{ 2392, 10, -3 },
{ -7256, 10, -4 },
{ -14105, 10, -4 },
{ 40823, 10, -4 },
{ -19105, 10, -4 },
{ 42533, 10, -4 },
{ -10667, 10, -4 },
{ 123, 10, -4 },
{ -24105, 10, -4 },
{ 50604, 10, -4 },
{ -1532, 10, -4 },
{ 57249, 10, -4 },
{ 42557, 10, -4 },
{ 58294, 10, -4 },
{ -57571, 10, -4 },
{ -29105, 10, -4 },
{ 57296, 10, -4 },
{ -486, 10, -4 },
{ -14105, 10, -4 },
{ 44424, 10, -4 },
{ 67429, 10, -4 },
{ -17712, 10, -4 },
{ 74474, 10, -4 },
{ 17053, 10, -4 },
{ 1028, 10, -4 },
{ 19004, 10, -4 },
{ 12776, 10, -4 },
{ 8697, 10, -4 },
{ 10413, 10, -4 },
{ 28143, 10, -4 },
{ -5944, 10, -4 },
{ -10766, 10, -4 },
{ -31074, 10, -4 },
{ -1123, 10, -3 },
{ -35178, 10, -4 },
{ 22519, 10, -4 },
{ 217, 10, -2 },
{ -681, 10, -4 },
{ -4678, 10, -4 },
{ 27395, 10, -4 },
{ 36892, 10, -4 },
{ 50634, 10, -4 },
{ 49629, 10, -4 },
{ -40016, 10, -4 },
{ -47304, 10, -4 },
{ 2181, 10, -3 },
{ 17812, 10, -4 },
{ 28744, 10, -4 },
{ -2158, 10, -4 },
{ -9367, 10, -4 },
{ -13364, 10, -4 },
{ -33044, 10, -4 },
{ -19105, 10, -4 },
{ 41244, 10, -4 },
{ 2645, 10, -4 },
{ 49673, 10, -4 },
{ 60877, 10, -4 },
{ 36391, 10, -4 },
{ 5406, 10, -4 },
{ -20364, 10, -4 },
{ -55852, 10, -4 },
{ -63139, 10, -4 },
{ 13358, 10, -4 },
{ -11005, 10, -4 },
{ 42508, 10, -4 },
{ -22728, 10, -4 },
{ -42205, 10, -4 },
{ -42205, 10, -4 },
{ 71226, 10, -4 },
{ 68993, 10, -4 },
{ 7949, 10, -3 },
{ 9297, 10, -4 },
{ 13665, 10, -4 },
{ 74139, 10, -4 },
{ 63459, 10, -4 },
{ -7552, 10, -3 },
{ -70884, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
48,
48,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
64,
65,
66,
67,
71,
72,
75,
77,
78,
79,
80,
82
},
aid2 {
71,
73,
72,
74,
75,
76,
80,
81,
73,
77,
74,
78,
76,
79,
71,
87,
72,
88,
75,
90,
81,
82,
80,
91,
84,
87,
85,
88,
86,
90,
89,
91,
8,
9,
13,
14,
62,
63,
31,
30,
10,
16,
32,
68,
69,
18,
19,
33,
77,
78,
79,
84,
85,
86,
82,
89
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 27, 10, 2 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 41
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 14
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 24
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFE03800000000000000000000000000162C58B122C58
B160000000005801FE00001E0810082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F0300A0000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5
-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosph
oryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydro
xy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahy
drofuran-2-yl]methoxymethylphosphonic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5
-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-
hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxym
ethyl-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethylphosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-(6-aminopurin
-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-[
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-y
l]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl
]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-
2-yl]methoxymethylphosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5
-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-
hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxym
ethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5
-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2
-yl]methoxymethyl-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxymethyl
phosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-adenin-9-yl-4-[[(2R,3S,4R,5R)-5-adenin-9-
yl-4-[[(2R,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydro
xy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofur
an-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxym
ethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethylphosp
honic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C42H54N20O25P4/c43-31-19-35(51-5-47-31)59(9-55-19
)39-27(67)23(63)17(81-39)3-79-90(73,74)87-30-26(66)18(84-42(30)62-12-58-22-34(
46)50-8-54-38(22)62)4-80-91(75,76)86-29-25(65)16(83-41(29)61-11-57-21-33(45)49
-7-53-37(21)61)2-78-14-89(71,72)85-28-24(64)15(1-77-13-88(68,69)70)82-40(28)60
-10-56-20-32(44)48-6-52-36(20)60/h5-12,15-18,23-30,39-42,63-67H,1-4,13-14H2,(H
,71,72)(H,73,74)(H,75,76)(H2,43,47,51)(H2,44,48,52)(H2,45,49,53)(H2,46,50,54)(
H2,68,69,70)/t15-,16-,17-,18-,23-,24+,25+,26-,27-,28-,29-,30-,39-,40-,41-,42-/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QUDLPLSYDFTPNA-CZINKSIFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -114, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1362.25194528"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H54N20O25P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1362.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=N
C6=C(N=CN=C65)N)COP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)COCP(=O)(O)OC1C(C(OC1
N1C=NC2=C(N=CN=C21)N)COCP(=O)(O)O)O)O)O)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7[C@H]([C
@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COCP(=O)(O)O[C@@H]1[C@H]([C@H](O[C@H]1N1C=NC2=
C(N=CN=C21)N)COCP(=O)(O)O)O)O)O)O)O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 651, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1362.25194528"
}
},
count {
heavy-atom 91,
atom-chiral 16,
atom-chiral-def 16,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}